6-(furan-3-yl)-13-hydroxy-13-(hydroxymethyl)-16-methyl-3,5-dioxatetracyclo[6.5.3.01,9.04,8]hexadecan-14-one

C20H26O6 — CID 162926098

IUPAC6-(furan-3-yl)-13-hydroxy-13-(hydroxymethyl)-16-methyl-3,5-dioxatetracyclo[6.5.3.01,9.04,8]hexadecan-14-one
SMILESCC1CC(=O)C23COC4OC(c5ccoc5)CC14C2CCCC3(O)CO
InChIInChI=1S/C20H26O6/c1-12-7-16(22)20-11-25-17-19(12,8-14(26-17)13-4-6-24-9-13)15(20)3-2-5-18(20,23)10-21/h4,6,9,12,14-15,17,21,23H,2-3,5,7-8,10-11H2,1H3
InChIKeyRJXNGHOTQUVUEG-UHFFFAOYSA-N
MW362.42 g/mol
LogP2.20
Rot. Bonds2

About 6-(furan-3-yl)-13-hydroxy-13-(hydroxymethyl)-16-methyl-3,5-dioxatetracyclo[6.5.3.01,9.04,8]hexadecan-14-one

6-(furan-3-yl)-13-hydroxy-13-(hydroxymethyl)-16-methyl-3,5-dioxatetracyclo[6.5.3.01,9.04,8]hexadecan-14-one (PubChem CID 162926098) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is 6-(furan-3-yl)-13-hydroxy-13-(hydroxymethyl)-16-methyl-3,5-dioxatetracyclo[6.5.3.01,9.04,8]hexadecan-14-one.

Molecular Properties

Compound Name6-(furan-3-yl)-13-hydroxy-13-(hydroxymethyl)-16-methyl-3,5-dioxatetracyclo[6.5.3.01,9.04,8]hexadecan-14-one
PubChem CID162926098
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name6-(furan-3-yl)-13-hydroxy-13-(hydroxymethyl)-16-methyl-3,5-dioxatetracyclo[6.5.3.01,9.04,8]hexadecan-14-one
SMILESCC1CC(=O)C23COC4OC(c5ccoc5)CC14C2CCCC3(O)CO
InChIInChI=1S/C20H26O6/c1-12-7-16(22)20-11-25-17-19(12,8-14(26-17)13-4-6-24-9-13)15(20)3-2-5-18(20,23)10-21/h4,6,9,12,14-15,17,21,23H,2-3,5,7-8,10-11H2,1H3
InChIKeyRJXNGHOTQUVUEG-UHFFFAOYSA-N
XLogP2.20
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(chloromethyl)-5'-(furan-3-yl)-1,2',8-trihydroxy-8a-(hydroxymethyl)-6-methylspiro[3,4,4a,6,7,8-hexahydronaphthalene-5,3'-oxolane]-2-one
CID 163047909
CID 163093052
CID 163093052
CID 163043055
CID 163043055
CID 100919411
CID 100919411
(1S,4R,7S,9S,11S,12S)-9-(furan-3-yl)-6,8,18-trioxapentacyclo[10.7.0.01,16.04,11.07,11]nonadec-15-ene-5,17-dione
CID 14138932
CID 102056498
CID 102056498
(1S,4R,5'R,8R,9R,10R,12R)-5'-(furan-3-yl)-12-(hydroxymethyl)-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodecane-9,3'-oxolane]-2',3-dione
CID 162992215
CID 162960872
CID 162960872
(3R,4R,4aS,5'R,7R,8R,8aR)-5'-(furan-3-yl)-3,4,8a-trihydroxy-4,4a,7-trimethylspiro[1,2,3,5,6,7-hexahydronaphthalene-8,3'-oxolane]-2'-one
CID 162852044
5'-(furan-3-yl)-8-hydroxy-8-methylspiro[3a,4,5,6,6a,9-hexahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-2',3,10-trione
CID 14829114
[(4R,4aS,7R,8S,8aR)-8-[2-(furan-3-yl)ethyl]-7,8-dimethyl-5-oxospiro[1,2,3,6,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 11717723
[(3S,3aR,5'S,6aS,7R,8R,10R,10aR)-3-acetyloxy-5'-(furan-3-yl)-8-methyl-2'-oxospiro[1,3,3a,4,5,6,6a,8,9,10-decahydrobenzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate
CID 14396805

Frequently Asked Questions

What is the IUPAC name of 6-(furan-3-yl)-13-hydroxy-13-(hydroxymethyl)-16-methyl-3,5-dioxatetracyclo[6.5.3.01,9.04,8]hexadecan-14-one?
The IUPAC name of 6-(furan-3-yl)-13-hydroxy-13-(hydroxymethyl)-16-methyl-3,5-dioxatetracyclo[6.5.3.01,9.04,8]hexadecan-14-one (CID 162926098) is 6-(furan-3-yl)-13-hydroxy-13-(hydroxymethyl)-16-methyl-3,5-dioxatetracyclo[6.5.3.01,9.04,8]hexadecan-14-one.
What is the SMILES notation for 6-(furan-3-yl)-13-hydroxy-13-(hydroxymethyl)-16-methyl-3,5-dioxatetracyclo[6.5.3.01,9.04,8]hexadecan-14-one?
The canonical SMILES for 6-(furan-3-yl)-13-hydroxy-13-(hydroxymethyl)-16-methyl-3,5-dioxatetracyclo[6.5.3.01,9.04,8]hexadecan-14-one is CC1CC(=O)C23COC4OC(c5ccoc5)CC14C2CCCC3(O)CO.
What is the InChIKey of 6-(furan-3-yl)-13-hydroxy-13-(hydroxymethyl)-16-methyl-3,5-dioxatetracyclo[6.5.3.01,9.04,8]hexadecan-14-one?
The InChIKey is RJXNGHOTQUVUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O6/c1-12-7-16(22)20-11-25-17-19(12,8-14(26-17)13-4-6-24-9-13)15(20)3-2-5-18(20,23)10-21/h4,6,9,12,14-15,17,21,23H,2-3,5,7-8,10-11H2,1H3.
What are the key properties of 6-(furan-3-yl)-13-hydroxy-13-(hydroxymethyl)-16-methyl-3,5-dioxatetracyclo[6.5.3.01,9.04,8]hexadecan-14-one?
6-(furan-3-yl)-13-hydroxy-13-(hydroxymethyl)-16-methyl-3,5-dioxatetracyclo[6.5.3.01,9.04,8]hexadecan-14-one has a molecular weight of 362.42 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-3-yl)-13-hydroxy-13-(hydroxymethyl)-16-methyl-3,5-dioxatetracyclo[6.5.3.01,9.04,8]hexadecan-14-one is sourced from PubChem (CID 162926098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).